LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5-Cholestene-3β,7α,12α,24-tetrol

Synonyms

LM ID

LMST04030077

Formula

C₂₇H₄₆O₄

Exact Mass

Calculate m/z

434.33961

Sum Composition

ST 27:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IQROOGHDKSUPMU-OAWLOEJQSA-N

InChi (Click to copy)

InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h13,15-16,18-25,28-31H,6-12,14H2,1-5H3/t16-,18+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

References

Other Databases

CHEBI ID

188009

LIPIDBANK ID

BBA0398

PubChem CID

5284244

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 458.74

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.45

Molar Refractivity 125.27

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